4896-5135 Screening compound: 1-[3-(allylsulfanyl)-6-(4-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-5135 Screening compound: 1-[3-(allylsulfanyl)-6-(4-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-5135 Screening compound: 1-[3-(allylsulfanyl)-6-(4-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5135
1-[3-(allylsulfanyl)-6-(4-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4896-5135

Molecular Formula

C22H20N4O3S (C22 H20 N4 O3 S)

Compound Name

1-[3-(allylsulfanyl)-6-(4-methoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[9-(4-methoxyphenyl)-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CC(N(C(c(cc1)ccc1OC)Oc1n2)c(cccc3)c3-c1nnc2SCC=C)=O

InChI

InChI=1S/C22H20N4O3S/c1-4-13-30-22-23-20-19(24-25-22)17-7-5-6-8-18(17)26(14(2)27)21(29-20)15-9-11-16(28-3)12-10-15/h4-12,21H,1,13H2,2-3H3/t21-/m0/s1

InChI Key

WICYXEAXRWSZRP-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03080415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

3.828

Water Solubility, LogSw

-4.08

Polar Surface Area

62.183

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-1.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

4896-5135 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5135 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5135?
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What is the minimum amount of 4896-5135 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5135
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5135
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4896-5135 available by request